A computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI).

@article{CortsCabrera2015ACF,
  title={A computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI).},
  author={{\'A}lvaro Cort{\'e}s-Cabrera and Federico Gago and Antonio Morreale},
  journal={Methods in molecular biology},
  year={2015},
  volume={1289},
  pages={89-100}
}
We present a new protocol aimed at the structure-based design of drug-like molecules using a fragment approach. It starts from a suitably placed and well-defined "base fragment" and then uses an incremental construction algorithm and a scoring function to grow the molecule into prioritized candidates. The selection of the most promising solutions for synthesis and validation is guided by the optimization of the calculated ligand efficiency indices known as binding efficiency index (BEI) and… CONTINUE READING

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